(4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one

C34H41BrFNO4Si — CID 163763221

About (4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one

(4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one (PubChem CID 163763221) has the molecular formula C34H41BrFNO4Si and a molecular weight of 654.69 g/mol. Its IUPAC name is (4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one.

Molecular Properties

• Compound Name: (4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one
• PubChem CID: 163763221
• Molecular Formula: C34H41BrFNO4Si
• Molecular Weight: 654.69 g/mol
• Exact Mass: 653.20
• IUPAC Name: (4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one
• SMILES: CC1OC1Oc1cc(Br)ccc1[C@H]1N(c2ccccc2)C(=O)C1(C)CCC(O[Si](C)(C)C(C)(C)C)c1ccc(F)cc1
• InChI: InChI=1S/C34H41BrFNO4Si/c1-22-31(39-22)40-29-21-24(35)15-18-27(29)30-34(5,32(38)37(30)26-11-9-8-10-12-26)20-19-28(23-13-16-25(36)17-14-23)41-42(6,7)33(2,3)4/h8-18,21-22,28,30-31H,19-20H2,1-7H3/t22?,28?,30-,31?,34?/m1/s1
• InChIKey: MAAGPEHGZKDYQJ-UKFGPCBMSA-N
• XLogP: 9.35
• TPSA: 51.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one?

The IUPAC name of (4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one (CID 163763221) is (4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one.

What is the SMILES notation for (4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one?

The canonical SMILES for (4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one is CC1OC1Oc1cc(Br)ccc1[C@H]1N(c2ccccc2)C(=O)C1(C)CCC(O[Si](C)(C)C(C)(C)C)c1ccc(F)cc1.

What is the InChIKey of (4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one?

The InChIKey is MAAGPEHGZKDYQJ-UKFGPCBMSA-N. The full InChI is InChI=1S/C34H41BrFNO4Si/c1-22-31(39-22)40-29-21-24(35)15-18-27(29)30-34(5,32(38)37(30)26-11-9-8-10-12-26)20-19-28(23-13-16-25(36)17-14-23)41-42(6,7)33(2,3)4/h8-18,21-22,28,30-31H,19-20H2,1-7H3/t22?,28?,30-,31?,34?/m1/s1.

What are the key properties of (4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one?

(4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one has a molecular weight of 654.69 g/mol, XLogP of 9.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[4-bromo-2-(3-methyloxiran-2-yl)oxyphenyl]-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-3-methyl-1-phenylazetidin-2-one is sourced from PubChem (CID 163763221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).